3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.1287 0.8285 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 0.2519 1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3677 0.6500 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 -2.7981 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 -0.4735 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 0.7347 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -0.3317 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -0.1164 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 -1.7049 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -1.5513 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 -0.5093 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 1.9172 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 0.1658 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 0.6750 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 -0.1975 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 1.8857 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 0.3651 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2816 0.0018 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 0.2831 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 0.5436 2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9754 -0.6197 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -2.4413 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 -1.4733 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 2.8642 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -0.4151 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 2.8089 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2022 0.5872 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -0.0618 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1508 0.4381 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 1.5329 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 -0.2493 3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 0.5742 3.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8113 -1.3044 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0554 -0.4529 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6585 -1.0495 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-11-7-8-16-13(9-11)14(18)10-17(21-16)12-5-3-4-6-15(12)20-2/h3-10H,1-2H3
4.3 InChlKey
PJJFYUAXYSKODT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
